3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-7.7908 -1.6947 -1.4317 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.6113 0.4959 -1.6530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2871 1.3367 2.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9991 0.0073 2.8320 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5785 2.6008 -0.5707 N 0 0 1 0 0 0 0 0 0 0 0 0
2.1739 -1.1250 -0.4580 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3401 0.2090 0.5764 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8972 0.7377 2.3807 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 1.1863 -0.7644 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2650 0.2375 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 0.5854 -0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0168 2.0061 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9171 2.8542 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3410 -0.6077 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0608 0.8807 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4267 -1.6662 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 3.5536 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 0.5150 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7072 -0.8981 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 1.0076 1.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8158 -3.0023 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1087 -2.2300 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1759 -3.2643 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1603 0.3089 1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6310 -0.2419 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8601 -1.5998 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6195 0.6910 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1038 -2.0342 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8634 0.2567 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1056 -1.1060 -0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8845 1.0625 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1999 2.3760 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9508 2.1034 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1893 3.9095 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8991 2.6499 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3188 -1.6592 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 4.5833 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3642 3.4667 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4824 3.4139 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4462 -0.1025 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0909 -3.8089 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1611 -2.4587 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5099 -4.2918 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7491 0.8187 3.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9421 0.9708 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0854 -2.3293 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4388 1.7541 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2762 -3.0995 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6329 0.9931 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 18 1 0 0 0 0
2 45 1 0 0 0 0
3 20 2 0 0 0 0
4 24 2 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 36 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
8 44 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 21 2 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-bromophenyl)-6-hydroxy-5-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C22H19BrN4O3/c1-26-11-10-15-14-4-2-3-5-16(14)24-18(15)19(26)17-20(28)25-22(30)27(21(17)29)13-8-6-12(23)7-9-13/h2-9,19,24,29H,10-11H2,1H3,(H,25,28,30)
4.3 InChlKey
NBAYOTMAHMIZJP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=C(C1C3=C(N(C(=O)NC3=O)C4=CC=C(C=C4)Br)O)NC5=CC=CC=C25
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
